GENERAL INFO

Title: 000052426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 O 5
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1031.03692140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0049 -4.0061 0.0461 4.0063

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8270 -116.0435 -129.3523 -0.0270 2.1140 -0.1126

JOB |

Energies

Energy Value Units
SCF Done: -1031.03692881 Eh
Zero-point correction 0.267546 Eh
Thermal correction to Energy 0.288065 Eh
Thermal correction to Enthalpy 0.289009 Eh
Thermal correction to Gibbs Free Energy 0.214840 Eh
Sum of electronic and zero-point Energies -1030.769383 Eh
Sum of electronic and thermal Energies -1030.748864 Eh
Sum of electronic and thermal Enthalpies -1030.747920 Eh
Sum of electronic and thermal Free Energies -1030.822089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 4.0064 0.0049 4.0064

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9390 -115.4462 -129.2400 0.0024 -0.3013 -0.0109

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